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CHEMDIV-ZINC06302563

 MMsINC code: MMs00998339
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(C)c1cc2c(cc1OC)CCN(C2C)c1ncnc2n(ncc12)-c1cc(ccc1)C
InChI:   InChI=1/C24H25N5O2/c1-15-6-5-7-18(10-15)29-24-20(13-27-29)23(25-14-26-24)28-9-8-17-11-21(30-3)22(31-4)12-19(17)16(28)2/h5-7,10-14,16H,8-9H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -6.14516  SlogP: 4.36029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299471  Sterimol/B1: 2.42331  Sterimol/B2: 3.50987  Sterimol/B3: 4.79888
  Sterimol/B4: 6.46556  Sterimol/L: 20.3571 
 
 Surface and Volume Properties
  Accessible surface: 693.397  Positive charged surface: 507.838  Negative charged surface: 180.837  Volume: 401.375
  Hydrophobic surface: 598.852  Hydrophilic surface: 94.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.